Molecule

ID:102349

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₇
Molecular Mass
387.34348
Exact Mass
387.1066499
Charge
0
InChI
InChI=1S/C18H17N3O7/c22-16(10-20-18(24)27-12-13-4-2-1-3-5-13)19-11-17(23)28-15-8-6-14(7-9-15)21(25)26/h1-9H,10-12H2,(H,19,22)(H,20,24)
InChIKey
VJPZTTLCVFONEM-UHFFFAOYSA-N
Canonic Smiles
O=C(CNC(=O)OCc1ccccc1)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
11.531413
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6536884
LogD (pH = 7.4)
1.6536603
Log P
1.6536888
Molar Refractivity
96.3583
Polarizability
36.828182
Polar Surface Area
139.55
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation